GENERAL INFO

Title: 000287977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17N
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -369.228041535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6899 -0.9888 -0.9473 1.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8300 -59.5330 -58.0876 0.5902 1.1325 -1.9368

JOB |

Energies

Energy Value Units
SCF Done: -369.228047934 Eh
Zero-point correction 0.232586 Eh
Thermal correction to Energy 0.244481 Eh
Thermal correction to Enthalpy 0.245425 Eh
Thermal correction to Gibbs Free Energy 0.196158 Eh
Sum of electronic and zero-point Energies -368.995462 Eh
Sum of electronic and thermal Energies -368.983567 Eh
Sum of electronic and thermal Enthalpies -368.982623 Eh
Sum of electronic and thermal Free Energies -369.031890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7128 -0.6215 -1.2067 1.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7664 -58.1022 -59.6628 0.1597 1.1686 -1.9360

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